tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C26H36N6O6S — CID 164753377

About tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164753377) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164753377
• Molecular Formula: C26H36N6O6S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.24
• IUPAC Name: tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(NS(C)(=O)=O)nc2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N6O6S/c1-7-17-12-19(14-28-22(17)30-25(35)38-26(3,4)5)29-23(33)24(34)32-15-16(2)8-10-20(32)18-9-11-21(27-13-18)31-39(6,36)37/h9,11-14,16,20H,7-8,10,15H2,1-6H3,(H,27,31)(H,29,33)(H,28,30,35)
• InChIKey: SPDMJTHHKLSTPY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164753377) is tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(NS(C)(=O)=O)nc2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is SPDMJTHHKLSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O6S/c1-7-17-12-19(14-28-22(17)30-25(35)38-26(3,4)5)29-23(33)24(34)32-15-16(2)8-10-20(32)18-9-11-21(27-13-18)31-39(6,36)37/h9,11-14,16,20H,7-8,10,15H2,1-6H3,(H,27,31)(H,29,33)(H,28,30,35).

What are the key properties of tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 560.68 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-ethyl-5-[[2-[2-[6-(methanesulfonamido)-3-pyridinyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).